GENERAL INFO

Title: 000123079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.920727484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6590 0.7186 -1.5635 2.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4832 -75.2269 -77.7621 -5.0246 -8.9908 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -612.920727841 Eh
Zero-point correction 0.184490 Eh
Thermal correction to Energy 0.195407 Eh
Thermal correction to Enthalpy 0.196351 Eh
Thermal correction to Gibbs Free Energy 0.147733 Eh
Sum of electronic and zero-point Energies -612.736237 Eh
Sum of electronic and thermal Energies -612.725321 Eh
Sum of electronic and thermal Enthalpies -612.724376 Eh
Sum of electronic and thermal Free Energies -612.772994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 0.7255 -1.5676 2.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2111 -75.3112 -77.9029 -4.9000 -8.9378 -0.0031

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